{1-[(1-ethyl-1H-imidazol-2-yl)methyl]-3-[(4-fluorophenyl)methyl]piperidin-3-yl}methanol

• ChemBase编号: 512677
• 分子式: C19H26FN3O
• 平均质量: 331.4276432
• 单一同位素质量: 331.20599069
• SMILES: c1(n(ccn1)CC)CN1CC(Cc2ccc(F)cc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1nccn1CC)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H26FN3O/c1-2-23-11-9-21-18(23)13-22-10-3-8-19(14-22,15-24)12-16-4-6-17(20)7-5-16/h4-7,9,11,24H,2-3,8,10,12-15H2,1H3
• InChIKey: WJAQVXOZGIIGJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(1-ethyl-1H-imidazol-2-yl)methyl]-3-[(4-fluorophenyl)methyl]piperidin-3-yl}methanol
• IUPAC传统名: {1-[(1-ethylimidazol-2-yl)methyl]-3-[(4-fluorophenyl)methyl]piperidin-3-yl}methanol
• 别名: [1-[(1-ethyl-1H-imidazol-2-yl)methyl]-3-(4-fluorobenzyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.060433
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7312981
• LogD (pH = 7.4): 2.2053154
• Log P: 2.4834661
• 摩尔折射率: 94.2266 cm^3
• 极化性: 36.061207 Å^3
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.15
• LOG S: -2.9
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 5